N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide

C20H15F2N5O3 — CID 156842669

IUPACN-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide
SMILES[2H]C([2H])([2H])c1cnc(C(=O)N[C@H]2COc3cc(F)cnc3NC2=O)nc1-c1ccccc1F
InChIInChI=1S/C20H15F2N5O3/c1-10-7-23-18(26-16(10)12-4-2-3-5-13(12)22)20(29)25-14-9-30-15-6-11(21)8-24-17(15)27-19(14)28/h2-8,14H,9H2,1H3,(H,25,29)(H,24,27,28)/t14-/m0/s1/i1D3
InChIKeyPPTPVFIQZADURU-FVELLDLOSA-N
MW414.39 g/mol
LogP2.25
Rot. Bonds4

About N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide

N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide (PubChem CID 156842669) has the molecular formula C20H15F2N5O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide
PubChem CID156842669
Molecular FormulaC20H15F2N5O3
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide
SMILES[2H]C([2H])([2H])c1cnc(C(=O)N[C@H]2COc3cc(F)cnc3NC2=O)nc1-c1ccccc1F
InChIInChI=1S/C20H15F2N5O3/c1-10-7-23-18(26-16(10)12-4-2-3-5-13(12)22)20(29)25-14-9-30-15-6-11(21)8-24-17(15)27-19(14)28/h2-8,14H,9H2,1H3,(H,25,29)(H,24,27,28)/t14-/m0/s1/i1D3
InChIKeyPPTPVFIQZADURU-FVELLDLOSA-N
XLogP2.25
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide with MolForge

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Related Compounds

5-chloro-4-(2,3-difluorophenyl)-N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
CID 156843109
5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842624
4-(2-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751254
5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid
CID 156842541
5-chloro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842721
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156843131
4-(5-fluoro-3-pyridinyl)-5-methyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842806
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide
CID 156843082
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
CID 156843117
N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156842931
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
CID 156842586

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide (CID 156842669) is N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide is [2H]C([2H])([2H])c1cnc(C(=O)N[C@H]2COc3cc(F)cnc3NC2=O)nc1-c1ccccc1F.
What is the InChIKey of N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide?
The InChIKey is PPTPVFIQZADURU-FVELLDLOSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-10-7-23-18(26-16(10)12-4-2-3-5-13(12)22)20(29)25-14-9-30-15-6-11(21)8-24-17(15)27-19(14)28/h2-8,14H,9H2,1H3,(H,25,29)(H,24,27,28)/t14-/m0/s1/i1D3.
What are the key properties of N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide?
N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).